Information card for entry 4103926

Structure parameters

• Formula: C20 H25 N O
• Calculated formula: C20 H24 N O
• SMILES: O=C(N[C@H]1[C@H](C)CCCC1(C)C)c1cccc2c1cccc2.O=C(N[C@@H]1[C@@H](C)CCCC1(C)C)c1cccc2c1cccc2
• Title of publication: Selective C-H Activation α to Primary Amines. Bridging Metallaaziridines for Catalytic, Intramolecular α-Alkylation
• Authors of publication: Jason A. Bexrud; Patrick Eisenberger; David C. Leitch; Philippa R. Payne; Laurel L. Schafer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2116 - 2118
• a: 9.636 ± 0.002 Å
• b: 11.622 ± 0.003 Å
• c: 15.13 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No